Chemical Components in the PDB

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14C : Summary

Code

14C

One-letter code

X

Molecule name

2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 1.5.0 2-(2-chloropyridin-4-yl)-4-methyl-isoindole-1,3-dione

Formula

C14 H9 Cl N2 O2

Formal charge

0

Molecular weight

272.686 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1nccc(c1)N3C(=O)c2cccc(c2C3=O)C
SMILES CACTVS 3.341 Cc1cccc2C(=O)N(c3ccnc(Cl)c3)C(=O)c12
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc2c1C(=O)N(C2=O)c3ccnc(c3)Cl
Canonical SMILES CACTVS 3.341 Cc1cccc2C(=O)N(c3ccnc(Cl)c3)C(=O)c12
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc2c1C(=O)N(C2=O)c3ccnc(c3)Cl

IUPAC InChI

InChI=1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3

IUPAC InChI key

YDJMWNHJNJVVMM-UHFFFAOYSA-N
14C

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned